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Summary Geometry Related PDB entries

9W3

Summary

Name:	4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile
Formula:	C28 H30 N8 O2
Formal charge:	0
Formula weight:	510.59 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile
OpenEye OEToolkits	2.0.7	4-[[4-[[4-[(~{E})-2-cyanoethenyl]-2,6-dimethyl-phenyl]amino]-6-(3-morpholin-4-ylpropoxy)-1,3,5-triazin-2-yl]amino]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1ccc(cc1)Nc1nc(nc(Nc2c(C)cc(\C=C\C#N)cc2C)n1)OCCCN1CCOCC1
InChI	InChI	1.03	InChI=1S/C28H30N8O2/c1-20-17-23(5-3-10-29)18-21(2)25(20)32-27-33-26(31-24-8-6-22(19-30)7-9-24)34-28(35-27)38-14-4-11-36-12-15-37-16-13-36/h3,5-9,17-18H,4,11-16H2,1-2H3,(H2,31,32,33,34,35)/b5-3+
InChIKey	InChI	1.03	IRRZMAXYIYCORM-HWKANZROSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(\C=C\C#N)cc(C)c1Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4CCOCC4)n2
SMILES	CACTVS	3.385	Cc1cc(C=CC#N)cc(C)c1Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4CCOCC4)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1Nc2nc(nc(n2)OCCCN3CCOCC3)Nc4ccc(cc4)C#N)C)/C=C/C#N
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1Nc2nc(nc(n2)OCCCN3CCOCC3)Nc4ccc(cc4)C#N)C)C=CC#N

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